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ASINEX-ZINC01087464

 MMsINC code: MMs00228741
Type: Tautomer
Formula: C25H22N2O4
SMILES:   O(C)c1ccccc1C\1N(Cc2cccnc2)C(=O)C(=O)/C/1=C(\O)/c1ccc(cc1)C
InChI:   InChI=1/C25H22N2O4/c1-16-9-11-18(12-10-16)23(28)21-22(19-7-3-4-8-20(19)31-2)27(25(30)24(21)29)15-17-6-5-13-26-14-17/h3-14,22,28H,15H2,1-2H3/b23-21+/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -4.89666  SlogP: 4.38242  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.208532  Sterimol/B1: 4.51165  Sterimol/B2: 4.75751  Sterimol/B3: 5.24609
  Sterimol/B4: 8.01155  Sterimol/L: 16.3107 
 
 Surface and Volume Properties
  Accessible surface: 659.511  Positive charged surface: 416.926  Negative charged surface: 242.586  Volume: 395.125
  Hydrophobic surface: 561.316  Hydrophilic surface: 98.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00228738
ASINEX-ZINC01087464